Mrv1718001051815282D          

 22 25  0  0  0  0            999 V2000
   -1.4306    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    2.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -2.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0014    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    3.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -2.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -3.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7  3  1  6  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05586

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H]1CN2CCC1CC2)C(=O)C1=NN([H])C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1

> <INCHI_KEY>
TXCYUSKWBHUVEP-CYBMUJFWSA-N

> <FORMULA>
C15H18N4O

> <MOLECULAR_WEIGHT>
270.336

> <EXACT_MASS>
270.148061216

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.06946256105606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.1321233763333334

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.630303923360366

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.974606966284833

> <JCHEM_PKA_STRONGEST_BASIC>
7.848713546887847

> <JCHEM_POLAR_SURFACE_AREA>
61.02

> <JCHEM_REFRACTIVITY>
77.64650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05586

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Facinicline

> <SYNONYMS>
Facinicline

> <SALTS>
Facinicline hydrochloride

$$$$